2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide

C33H36ClF3N4O — CID 20800927

IUPAC2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C33H36ClF3N4O/c1-23(2)19-40(32(42)27-18-26(33(35,36)37)14-15-28(27)34)22-31-38-29-12-6-7-13-30(29)41(31)21-25-11-5-4-10-24(25)20-39-16-8-3-9-17-39/h4-7,10-15,18,23H,3,8-9,16-17,19-22H2,1-2H3
InChIKeyFCUNZJUCQMEOMH-UHFFFAOYSA-N
MW597.13 g/mol
LogP8.04
Rot. Bonds9

About 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide

2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 20800927) has the molecular formula C33H36ClF3N4O and a molecular weight of 597.13 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID20800927
Molecular FormulaC33H36ClF3N4O
Molecular Weight597.13 g/mol
Exact Mass596.25
IUPAC Name2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C33H36ClF3N4O/c1-23(2)19-40(32(42)27-18-26(33(35,36)37)14-15-28(27)34)22-31-38-29-12-6-7-13-30(29)41(31)21-25-11-5-4-10-24(25)20-39-16-8-3-9-17-39/h4-7,10-15,18,23H,3,8-9,16-17,19-22H2,1-2H3
InChIKeyFCUNZJUCQMEOMH-UHFFFAOYSA-N
XLogP8.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylbenzimidazol-2-yl)methyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 18733309
N-butyl-3,4-difluoro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzamide
CID 20800941
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 41282930
N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide
CID 69301713
N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734629
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
N-[(1-butylbenzimidazol-2-yl)methyl]-2,3-difluoro-N-(2-methylpropyl)benzamide
CID 18733321
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide
CID 10153024
N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 3160753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide (CID 20800927) is 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide is CC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)C(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FCUNZJUCQMEOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O/c1-23(2)19-40(32(42)27-18-26(33(35,36)37)14-15-28(27)34)22-31-38-29-12-6-7-13-30(29)41(31)21-25-11-5-4-10-24(25)20-39-16-8-3-9-17-39/h4-7,10-15,18,23H,3,8-9,16-17,19-22H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 597.13 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 20800927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).